CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2H	¹A_g

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-83.655623
Energy at 298.15K
HF Energy	-82.453913
Nuclear repulsion energy	365.956521

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3145	3070	0.00
2	A_g	3104	3030	0.00
3	A_g	3088	3014	0.00
4	A_g	1550	1513	0.00
5	A_g	1489	1454	0.00
6	A_g	1410	1376	0.00
7	A_g	1265	1235	0.00
8	A_g	1193	1165	0.00
9	A_g	998	974	0.00
10	A_g	735	717	0.00
11	A_g	623	608	0.00
12	A_g	386	377	0.00
13	A_u	689	672	0.00
14	A_u	563	550	0.00
15	A_u	106	104	0.00
16	A_u	465i	454i	0.00
17	A_u	1605i	1566i	0.00
18	B_1g	701	684	0.00
19	B_1g	526	513	0.00
20	B_1g	189	184	0.00
21	B_1g	390i	381i	0.00
22	B_1u	3127	3052	82.25
23	B_1u	3101	3027	45.12
24	B_1u	3086	3011	37.13
25	B_1u	1619	1580	1.45
26	B_1u	1452	1417	4.40
27	B_1u	1295	1264	4.28
28	B_1u	1272	1242	13.29
29	B_1u	1159	1131	3.31
30	B_1u	889	868	0.02
31	B_1u	644	628	0.04
32	B_1u	227	222	0.78
33	B_2g	706	689	0.00
34	B_2g	611	596	0.00
35	B_2g	539	526	0.00
36	B_2g	189	185	0.00
37	B_2g	857i	837i	0.00
38	B_2g	2001i	1953i	0.00
39	B_2u	3145	3069	119.60
40	B_2u	3104	3029	0.39
41	B_2u	1538	1501	5.06
42	B_2u	1461	1426	1.96
43	B_2u	1421	1387	1.71
44	B_2u	1404	1370	0.09
45	B_2u	1189	1160	4.33
46	B_2u	1179	1150	2.57
47	B_2u	996	972	5.46
48	B_2u	786	767	0.00
49	B_2u	606	591	7.66
50	B_3g	3127	3052	0.00
51	B_3g	3100	3026	0.00
52	B_3g	1639	1600	0.00
53	B_3g	1562	1524	0.00
54	B_3g	1395	1361	0.00
55	B_3g	1288	1257	0.00
56	B_3g	1213	1184	0.00
57	B_3g	1094	1068	0.00
58	B_3g	907	885	0.00
59	B_3g	520	508	0.00
60	B_3g	383	373	0.00
61	B_3u	693	677	75.23
62	B_3u	543	530	115.26
63	B_3u	497	485	11.93
64	B_3u	169	165	0.27
65	B_3u	86	84	1.33
66	B_3u	586i	572i	36.16

Unscaled Zero Point Vibrational Energy (zpe) 35407.6 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 34557.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-121G

A	B	C
0.06852	0.01447	0.01194

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/CEP-121G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	2.526	1.440
C2	3.736	0.729
C3	3.736	-0.729
C4	2.526	-1.440
C5	-2.526	-1.440
C6	-3.736	-0.729
C7	-3.736	0.729
C8	-2.526	1.440
C9	0.000	1.437
C10	0.000	-1.437
C11	1.248	0.736
C12	1.248	-0.736
C13	-1.248	-0.736
C14	-1.248	0.736
H15	2.524	2.537
H16	4.689	1.268
H17	4.689	-1.268
H18	2.524	-2.537
H19	-2.524	-2.537
H20	-4.689	-1.268
H21	-4.689	1.268
H22	-2.524	2.537
H23	0.000	2.535
H24	0.000	-2.535

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24
C1		1.4034	2.4843	2.8808	5.8160	6.6276	6.3026	5.0524	2.5262	3.8288	1.4596	2.5238	4.3567	3.8394	1.0965	2.1692	3.4661	3.9773	6.4280	7.7066	7.2169	5.1675	2.7533	4.7104
C2	1.4034		1.4588	2.4843	6.6276	7.6133	7.4723	6.3026	3.8025	4.3186	2.4881	2.8875	5.1950	4.9841	2.1766	1.0944	2.2133	3.4841	7.0607	8.6584	8.4420	6.5155	4.1497	4.9615
C3	2.4843	1.4588		1.4034	6.3026	7.4723	7.6133	6.6276	4.3186	3.8025	2.8875	2.4881	4.9841	5.1950	3.4841	2.2133	1.0944	2.1766	6.5155	8.4420	8.6584	7.0607	4.9615	4.1497
C4	2.8808	2.4843	1.4034		5.0524	6.3026	6.6276	5.8160	3.8288	2.5262	2.5238	1.4596	3.8394	4.3567	3.9773	3.4661	2.1692	1.0965	5.1675	7.2169	7.7066	6.4280	4.7104	2.7533
C5	5.8160	6.6276	6.3026	5.0524		1.4034	2.4843	2.8808	3.8288	2.5262	4.3567	3.8394	1.4596	2.5238	6.4280	7.7066	7.2169	5.1675	1.0965	2.1692	3.4661	3.9773	4.7104	2.7533
C6	6.6276	7.6133	7.4723	6.3026	1.4034		1.4588	2.4843	4.3186	3.8025	5.1950	4.9841	2.4881	2.8875	7.0607	8.6584	8.4420	6.5155	2.1766	1.0944	2.2133	3.4841	4.9615	4.1497
C7	6.3026	7.4723	7.6133	6.6276	2.4843	1.4588		1.4034	3.8025	4.3186	4.9841	5.1950	2.8875	2.4881	6.5155	8.4420	8.6584	7.0607	3.4841	2.2133	1.0944	2.1766	4.1497	4.9615
C8	5.0524	6.3026	6.6276	5.8160	2.8808	2.4843	1.4034		2.5262	3.8288	3.8394	4.3567	2.5238	1.4596	5.1675	7.2169	7.7066	6.4280	3.9773	3.4661	2.1692	1.0965	2.7533	4.7104
C9	2.5262	3.8025	4.3186	3.8288	3.8288	4.3186	3.8025	2.5262		2.8734	1.4314	2.5054	2.5054	1.4314	2.7530	4.6916	5.4130	4.7072	4.7072	5.4130	4.6916	2.7530	1.0986	3.9720
C10	3.8288	4.3186	3.8025	2.5262	2.5262	3.8025	4.3186	3.8288	2.8734		2.5054	1.4314	1.4314	2.5054	4.7072	5.4130	4.6916	2.7530	2.7530	4.6916	5.4130	4.7072	3.9720	1.0986
C11	1.4596	2.4881	2.8875	2.5238	4.3567	5.1950	4.9841	3.8394	1.4314	2.5054		1.4716	2.8975	2.4960	2.2071	3.4816	3.9818	3.5125	4.9936	6.2658	5.9604	4.1796	2.1899	3.5011
C12	2.5238	2.8875	2.4881	1.4596	3.8394	4.9841	5.1950	4.3567	2.5054	1.4314	1.4716		2.4960	2.8975	3.5125	3.9818	3.4816	2.2071	4.1796	5.9604	6.2658	4.9936	3.5011	2.1899
C13	4.3567	5.1950	4.9841	3.8394	1.4596	2.4881	2.8875	2.5238	2.5054	1.4314	2.8975	2.4960		1.4716	4.9936	6.2658	5.9604	4.1796	2.2071	3.4816	3.9818	3.5125	3.5011	2.1899
C14	3.8394	4.9841	5.1950	4.3567	2.5238	2.8875	2.4881	1.4596	1.4314	2.5054	2.4960	2.8975	1.4716		4.1796	5.9604	6.2658	4.9936	3.5125	3.9818	3.4816	2.2071	2.1899	3.5011
H15	1.0965	2.1766	3.4841	3.9773	6.4280	7.0607	6.5155	5.1675	2.7530	4.7072	2.2071	3.5125	4.9936	4.1796		2.5092	4.3781	5.0739	7.1567	8.1545	7.3229	5.0472	2.5236	5.6653
H16	2.1692	1.0944	2.2133	3.4661	7.7066	8.6584	8.4420	7.2169	4.6916	5.4130	3.4816	3.9818	6.2658	5.9604	2.5092		2.5369	4.3781	8.1545	9.7143	9.3772	7.3229	4.8567	6.0375
H17	3.4661	2.2133	1.0944	2.1692	7.2169	8.4420	8.6584	7.7066	5.4130	4.6916	3.9818	3.4816	5.9604	6.2658	4.3781	2.5369		2.5092	7.3229	9.3772	9.7143	8.1545	6.0375	4.8567
H18	3.9773	3.4841	2.1766	1.0965	5.1675	6.5155	7.0607	6.4280	4.7072	2.7530	3.5125	2.2071	4.1796	4.9936	5.0739	4.3781	2.5092		5.0472	7.3229	8.1545	7.1567	5.6653	2.5236
H19	6.4280	7.0607	6.5155	5.1675	1.0965	2.1766	3.4841	3.9773	4.7072	2.7530	4.9936	4.1796	2.2071	3.5125	7.1567	8.1545	7.3229	5.0472		2.5092	4.3781	5.0739	5.6653	2.5236
H20	7.7066	8.6584	8.4420	7.2169	2.1692	1.0944	2.2133	3.4661	5.4130	4.6916	6.2658	5.9604	3.4816	3.9818	8.1545	9.7143	9.3772	7.3229	2.5092		2.5369	4.3781	6.0375	4.8567
H21	7.2169	8.4420	8.6584	7.7066	3.4661	2.2133	1.0944	2.1692	4.6916	5.4130	5.9604	6.2658	3.9818	3.4816	7.3229	9.3772	9.7143	8.1545	4.3781	2.5369		2.5092	4.8567	6.0375
H22	5.1675	6.5155	7.0607	6.4280	3.9773	3.4841	2.1766	1.0965	2.7530	4.7072	4.1796	4.9936	3.5125	2.2071	5.0472	7.3229	8.1545	7.1567	5.0739	4.3781	2.5092		2.5236	5.6653
H23	2.7533	4.1497	4.9615	4.7104	4.7104	4.9615	4.1497	2.7533	1.0986	3.9720	2.1899	3.5011	3.5011	2.1899	2.5236	4.8567	6.0375	5.6653	5.6653	6.0375	4.8567	2.5236		5.0705
H24	4.7104	4.9615	4.1497	2.7533	2.7533	4.1497	4.9615	4.7104	3.9720	1.0986	3.5011	2.1899	2.1899	3.5011	5.6653	6.0375	4.8567	2.5236	2.5236	4.8567	6.0375	5.6653	5.0705

picture of Anthracene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.441	C1	C2	H16	120.052
C1	C11	C9	121.816	C1	C11	C12	118.865
C2	C1	C11	120.694	C2	C1	H15	120.578
C2	C3	C4	120.441	C2	C3	H17	119.508
C3	C2	H16	119.508	C3	C4	C12	120.694
C3	C4	H18	120.578	C4	C3	H17	120.052
C4	C12	C10	121.816	C4	C12	C11	118.865
C5	C6	C7	120.441	C5	C6	H20	120.052
C5	C13	C10	121.816	C5	C13	C14	118.865
C6	C5	C13	120.694	C6	C5	H19	120.578
C6	C7	C8	120.441	C6	C7	H21	119.508
C7	C6	H20	119.508	C7	C8	C14	120.694
C7	C8	H22	120.578	C8	C7	H21	120.052
C8	C14	C9	121.816	C8	C14	C13	118.865
C9	C11	C12	119.319	C9	C14	C13	119.319
C10	C12	C11	119.319	C10	C13	C14	119.319
C11	C1	H15	118.728	C11	C9	C14	121.362
C11	C9	H23	119.319	C12	C4	H18	118.728
C12	C10	C13	121.362	C12	C10	H24	119.319
C13	C5	H19	118.728	C13	C10	H24	119.319
C14	C8	H22	118.728	C14	C9	H23	119.319

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₀ (Anthracene)

using model chemistry: MP2/CEP-121G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C14H10 (Anthracene)

using model chemistry: MP2/CEP-121G

States and conformations

All results from a given calculation for C₁₄H₁₀ (Anthracene)